| Canonical Smiles | CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NCC4=CC=CO4 |
|---|---|
| IUPAC Name | 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide |
| InChIKey | JOMKYSCIYRKSMA-UHFFFAOYSA-N |
| INCHI | 1S/C18H17N5O2S/c1-2-23-14-8-4-3-7-13(14)16-17(23)20-18(22-21-16)26-11-15(24)19-10-12-6-5-9-25-12/h3-9H,2,10-11H2,1H3,(H,19,24) |
| Isomeric SMILES | CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NCC4=CC=CO4 |
| PubChem CID | 2857199 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | N-alkylindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylindoles |
| Alternative Parents | Indoles Alkylarylthioethers 1,2,4-triazines Substituted pyrroles Benzenoids Furans Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-alkylindole - Indole - Aryl thioether - Alkylarylthioether - Substituted pyrrole - Triazine - 1,2,4-triazine - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Azacycle - Thioether - Oxacycle - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position. |
| External Descriptors | Not available |
| Molecular Weight | 367.400 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 367.11 Da |
| Monoisotopic Mass | 367.11 Da |
| Topological Polar Surface Area | 111.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 496.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
